3-(N-(1-(N-(4-aminobutyl)-N-(3-aminopropyl)carbamoyl)-2-(4-hydroxyphenyl)ethyl)carbamoyl)-oxirane-2-carboxylic acid
| Internal ID | 410f9604-fa8e-4f69-a69d-345ea7511b4e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives |
| IUPAC Name | 3-[[1-[4-aminobutyl(3-aminopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carboxylic acid |
| SMILES (Canonical) | C1=CC(=CC=C1CC(C(=O)N(CCCCN)CCCN)NC(=O)C2C(O2)C(=O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1CC(C(=O)N(CCCCN)CCCN)NC(=O)C2C(O2)C(=O)O)O |
| InChI | InChI=1S/C20H30N4O6/c21-8-1-2-10-24(11-3-9-22)19(27)15(12-13-4-6-14(25)7-5-13)23-18(26)16-17(30-16)20(28)29/h4-7,15-17,25H,1-3,8-12,21-22H2,(H,23,26)(H,28,29) |
| InChI Key | GRBXFTOUISIXRP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30N4O6 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.21653469 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | -3.10 |
| Atomic LogP (AlogP) | -0.81 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 13 |
| 3-(N-(1-(N-(4-aminobutyl)-N-(3-aminopropyl)carbamoyl)-2-(4-hydroxyphenyl)ethyl)carbamoyl)-oxirane-2-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5512 | 55.12% |
| Caco-2 | - | 0.8346 | 83.46% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4988 | 49.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8751 | 87.51% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5121 | 51.21% |
| P-glycoprotein inhibitior | - | 0.5581 | 55.81% |
| P-glycoprotein substrate | + | 0.5122 | 51.22% |
| CYP3A4 substrate | + | 0.5851 | 58.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7674 | 76.74% |
| CYP3A4 inhibition | - | 0.7574 | 75.74% |
| CYP2C9 inhibition | - | 0.9032 | 90.32% |
| CYP2C19 inhibition | - | 0.8077 | 80.77% |
| CYP2D6 inhibition | - | 0.8874 | 88.74% |
| CYP1A2 inhibition | - | 0.8126 | 81.26% |
| CYP2C8 inhibition | - | 0.6284 | 62.84% |
| CYP inhibitory promiscuity | - | 0.9737 | 97.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5723 | 57.23% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9809 | 98.09% |
| Skin irritation | - | 0.7335 | 73.35% |
| Skin corrosion | - | 0.9312 | 93.12% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3957 | 39.57% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6207 | 62.07% |
| skin sensitisation | - | 0.8724 | 87.24% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6909 | 69.09% |
| Acute Oral Toxicity (c) | III | 0.5833 | 58.33% |
| Estrogen receptor binding | + | 0.6410 | 64.10% |
| Androgen receptor binding | + | 0.8047 | 80.47% |
| Thyroid receptor binding | - | 0.5235 | 52.35% |
| Glucocorticoid receptor binding | + | 0.6191 | 61.91% |
| Aromatase binding | + | 0.6209 | 62.09% |
| PPAR gamma | - | 0.5087 | 50.87% |
| Honey bee toxicity | - | 0.8754 | 87.54% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.6021 | 60.21% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.59% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.93% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.91% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.30% | 91.11% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.23% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.48% | 91.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 91.99% | 90.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.87% | 96.09% |
| CHEMBL3891 | P07384 | Calpain 1 | 90.34% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.77% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.60% | 95.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.88% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.54% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.37% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.01% | 90.71% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.63% | 85.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.13% | 95.50% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.02% | 93.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.89% | 94.73% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 84.53% | 82.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.06% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.57% | 89.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.88% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9953995 |
| LOTUS | LTS0164676 |
| wikiData | Q104167411 |